benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate

C23H25N3O5S — CID 23255541

IUPACbenzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate
SMILESCOC(=O)N[C@@H](CSC(=O)OCc1ccccc1)[C@@H]1c2[nH]c3ccccc3c2CCN1O
InChIInChI=1S/C23H25N3O5S/c1-30-22(27)25-19(14-32-23(28)31-13-15-7-3-2-4-8-15)21-20-17(11-12-26(21)29)16-9-5-6-10-18(16)24-20/h2-10,19,21,24,29H,11-14H2,1H3,(H,25,27)/t19-,21+/m0/s1
InChIKeyVANVCMKCDPTBCU-PZJWPPBQSA-N
MW455.54 g/mol
LogP4.25
Rot. Bonds6

About benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate

benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate (PubChem CID 23255541) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate.

Molecular Properties

Compound Namebenzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate
PubChem CID23255541
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Namebenzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate
SMILESCOC(=O)N[C@@H](CSC(=O)OCc1ccccc1)[C@@H]1c2[nH]c3ccccc3c2CCN1O
InChIInChI=1S/C23H25N3O5S/c1-30-22(27)25-19(14-32-23(28)31-13-15-7-3-2-4-8-15)21-20-17(11-12-26(21)29)16-9-5-6-10-18(16)24-20/h2-10,19,21,24,29H,11-14H2,1H3,(H,25,27)/t19-,21+/m0/s1
InChIKeyVANVCMKCDPTBCU-PZJWPPBQSA-N
XLogP4.25
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(1R)-1-[(1S)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate
CID 14021196
tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate
CID 10575759
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate
CID 101025868
benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
CID 141158550
(2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid
CID 101449070
benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate
CID 56589011
methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate
CID 93153160
benzyl 1-[[[(1S)-2-cyclopentyloxy-2-oxo-1-phenylethyl]amino]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67052642
methane;methanol;1-(2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraen-11-yl)ethanone
CID 145393586
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
CID 68562428
[(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate
CID 101236954
3-(1-methylpyrazol-4-yl)-1-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 74248520

Frequently Asked Questions

What is the IUPAC name of benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate?
The IUPAC name of benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate (CID 23255541) is benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate.
What is the SMILES notation for benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate?
The canonical SMILES for benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate is COC(=O)N[C@@H](CSC(=O)OCc1ccccc1)[C@@H]1c2[nH]c3ccccc3c2CCN1O.
What is the InChIKey of benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate?
The InChIKey is VANVCMKCDPTBCU-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-30-22(27)25-19(14-32-23(28)31-13-15-7-3-2-4-8-15)21-20-17(11-12-26(21)29)16-9-5-6-10-18(16)24-20/h2-10,19,21,24,29H,11-14H2,1H3,(H,25,27)/t19-,21+/m0/s1.
What are the key properties of benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate?
benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate has a molecular weight of 455.54 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2R)-2-[(1R)-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(methoxycarbonylamino)ethyl]sulfanylformate is sourced from PubChem (CID 23255541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).